methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate

C19H18N2O5S2 — CID 24892362

IUPACmethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccccc1)n2C
InChIInChI=1S/C19H18N2O5S2/c1-21-15-9-8-13(18(23)26-2)12-16(15)27-19(21)20-17(22)10-11-28(24,25)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3/b20-19-
InChIKeyRYUBHYNTQKKVBA-VXPUYCOJSA-N
MW418.50 g/mol
LogP2.32
Rot. Bonds5

About methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate

methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 24892362) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID24892362
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Namemethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccccc1)n2C
InChIInChI=1S/C19H18N2O5S2/c1-21-15-9-8-13(18(23)26-2)12-16(15)27-19(21)20-17(22)10-11-28(24,25)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3/b20-19-
InChIKeyRYUBHYNTQKKVBA-VXPUYCOJSA-N
XLogP2.32
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate (CID 24892362) is methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccccc1)n2C.
What is the InChIKey of methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is RYUBHYNTQKKVBA-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-21-15-9-8-13(18(23)26-2)12-16(15)27-19(21)20-17(22)10-11-28(24,25)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3/b20-19-.
What are the key properties of methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 24892362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).